Execution on holy7c24101.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  17:38:37.734 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Dimethylether
#
# script for Dimethylether photoionization run using G09 output for orbitals
#
Label 'Dimethylether molecular ionization'
LMax   60     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'B2' # Scattering symmetry of total final state
ScatContSym 'A2' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'B1'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A1'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.46  # list of scattering energies
FegeEng 10.03  # Energy correction used in the fege potential
IPot 10.03     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Dimethylether/dimethylether_rf.log' 'gaussian'
FileName 'PlotData' 'Dimethylether.dat' 'REWIND'
GetBlms
ExpOrb

#ScatSym     'B2' # Scattering symmetry of total final state
#ScatContSym 'A2' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'DimethyletherB2.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'B1' # Scattering symmetry of total final state
ScatContSym 'A1' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'DimethyletherB1.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'A1' # Scattering symmetry of total final state
ScatContSym 'B1' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'DimethyletherA1.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

GetCro 'DimethyletherA1.idy' 'DimethyletherB1.idy' 'DimethyletherB2.idy'
#
+ End of input reached
+ Data Record Label - 'Dimethylether molecular ionization'
+ Data Record LMax - 60
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'B2'
+ Data Record ScatContSym - 'A2'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'B1'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A1'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.46
+ Data Record FegeEng - 10.03
+ Data Record IPot - 10.03

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Dimethylether/dimethylether_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=C2V) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    13  number already selected     0
Number of orbitals selected is    13
Highest orbital read in is =   13
Time Now =         0.0159  Delta time =         0.0159 End GaussianCnv

Atoms found    9  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   1.1629680000  -0.1953110000
Z =  8 ZS =  8 r =   0.0000000000   0.0000000000   0.5911860000
Z =  6 ZS =  6 r =   0.0000000000  -1.1629680000  -0.1953110000
Z =  1 ZS =  1 r =   0.0000000000   2.0181850000   0.4760060000
Z =  1 ZS =  1 r =  -0.8891960000   1.2070330000  -0.8344420000
Z =  1 ZS =  1 r =   0.8891960000   1.2070330000  -0.8344420000
Z =  1 ZS =  1 r =   0.0000000000  -2.0181850000   0.4760060000
Z =  1 ZS =  1 r =   0.8891960000  -1.2070330000  -0.8344420000
Z =  1 ZS =  1 r =  -0.8891960000  -1.2070330000  -0.8344420000
Maximum distance from expansion center is    2.0735603213

+ Command FileName
+ 'PlotData' 'Dimethylether.dat' 'REWIND'
Opening file Dimethylether.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C2v  
Reduce angular grid using nthd =  1  nphid =  4
Found point group for abelian subgroup C2v  
Time Now =         0.0169  Delta time =         0.0010 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   8  0.59119
  2  0.00000  0.98619 -0.16562   6  1.17925
  3  0.00000 -0.98619 -0.16562   6  1.17925
  4  0.00000  0.97329  0.22956   1  2.07356
  5 -0.51825  0.70349 -0.48633   1  1.71578
  6  0.51825  0.70349 -0.48633   1  1.71578
  7  0.00000 -0.97329  0.22956   1  2.07356
  8  0.51825 -0.70349 -0.48633   1  1.71578
  9 -0.51825 -0.70349 -0.48633   1  1.71578
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  1.00000  0.00000  0.00000
  3  1.00000  0.00000  0.00000
  4  1.00000  0.00000  0.00000
  5  0.85523  0.42630 -0.29471
  6  0.85523 -0.42630  0.29471
  7  1.00000  0.00000  0.00000
  8  0.85523  0.42630  0.29471
  9  0.85523 -0.42630 -0.29471
Computed default value of LMaxA =   16
Determining angular grid in GetAxMax  LMax =   60  LMaxA =   16  LMaxAb =  120
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1
   1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1   1   0   0   0   0   0   0   0   0
   0
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1   1   0   0   0   0   0   0   0   0
   0
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1
   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1   1   0   0   0   0   0   0   0   0
   0
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1   1   0   0   0   0   0   0   0   0
   0
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119
 120
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax    60
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  3       0.000000       1.000000       0.000000 ang =  0  1 type = 1 axis = 2
  4       0.000000       0.000000      -1.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1  -1   1  -1
irep =    4  sym =B2    1  eigs =   1   1  -1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        576       1  1  1
 A2        1         2        450      -1 -1  1
 B1        1         3        497      -1  1 -1
 B2        1         4        562       1 -1 -1
Time Now =         2.7688  Delta time =         2.7519 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A1    1    0(   1)    1(   2)    2(   4)    3(   6)    4(   9)    5(  12)    6(  16)    7(  20)    8(  25)    9(  30)
          10(  36)   11(  42)   12(  49)   13(  56)   14(  64)   15(  72)   16(  81)
A2    1    0(   0)    1(   0)    2(   1)    3(   2)    4(   4)    5(   6)    6(   9)    7(  12)    8(  16)    9(  20)
          10(  25)   11(  30)   12(  36)   13(  42)   14(  49)   15(  56)   16(  64)
B1    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)
B2    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax   120
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  3       0.000000       1.000000       0.000000 ang =  0  1 type = 1 axis = 2
  4       0.000000       0.000000      -1.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1  -1   1  -1
irep =    4  sym =B2    1  eigs =   1   1  -1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1       3721       1  1  1
 A2        1         2       3600      -1 -1  1
 B1        1         3       3660      -1  1 -1
 B2        1         4       3660       1 -1 -1
Time Now =         2.8238  Delta time =         0.0550 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   13.2260366193 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    13.22604 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  13.22604 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.59119 Angs  Alpha Max = 0.19200E+05
    3  Center at =     1.17925 Angs  Alpha Max = 0.10800E+05
    4  Center at =     1.71578 Angs  Alpha Max = 0.30000E+03
    5  Center at =     2.07356 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.20904E-02     0.01672
    2    8    16    0.29527E-02     0.04034
    3    8    24    0.47449E-02     0.07830
    4    8    32    0.63389E-02     0.12901
    5    8    40    0.73610E-02     0.18790
    6    8    48    0.74217E-02     0.24728
    7    8    56    0.68070E-02     0.30173
    8    8    64    0.60340E-02     0.35000
    9    8    72    0.52225E-02     0.39178
   10    8    80    0.44425E-02     0.42732
   11    8    88    0.37307E-02     0.45717
   12    8    96    0.31025E-02     0.48199
   13    8   104    0.25609E-02     0.50248
   14    8   112    0.24818E-02     0.52233
   15    8   120    0.25544E-02     0.54277
   16    8   128    0.22021E-02     0.56038
   17    8   136    0.14029E-02     0.57161
   18    8   144    0.89175E-03     0.57874
   19    8   152    0.57181E-03     0.58332
   20    8   160    0.43402E-03     0.58679
   21    8   168    0.38626E-03     0.58988
   22    8   176    0.16359E-03     0.59119
   23    8   184    0.38190E-03     0.59424
   24    8   192    0.40714E-03     0.59750
   25    8   200    0.50188E-03     0.60151
   26    8   208    0.76147E-03     0.60761
   27    8   216    0.12106E-02     0.61729
   28    8   224    0.19247E-02     0.63269
   29    8   232    0.30601E-02     0.65717
   30    8   240    0.32137E-02     0.68288
   31    8   248    0.33395E-02     0.70959
   32    8   256    0.40914E-02     0.74233
   33    8   264    0.53674E-02     0.78527
   34    8   272    0.71302E-02     0.84231
   35    8   280    0.75489E-02     0.90270
   36    8   288    0.63043E-02     0.95313
   37    8   296    0.52247E-02     0.99493
   38    8   304    0.49379E-02     1.03443
   39    8   312    0.50587E-02     1.07490
   40    8   320    0.47560E-02     1.11295
   41    8   328    0.30198E-02     1.13711
   42    8   336    0.19195E-02     1.15247
   43    8   344    0.12201E-02     1.16223
   44    8   352    0.77980E-03     1.16846
   45    8   360    0.58501E-03     1.17314
   46    8   368    0.51667E-03     1.17728
   47    8   376    0.24706E-03     1.17925
   48    8   384    0.50920E-03     1.18333
   49    8   392    0.54286E-03     1.18767
   50    8   400    0.66917E-03     1.19302
   51    8   408    0.10153E-02     1.20115
   52    8   416    0.16142E-02     1.21406
   53    8   424    0.25663E-02     1.23459
   54    8   432    0.40801E-02     1.26723
   55    8   440    0.61971E-02     1.31681
   56    8   448    0.64396E-02     1.36832
   57    8   456    0.66915E-02     1.42186
   58    8   464    0.70624E-02     1.47836
   59    8   472    0.72296E-02     1.53619
   60    8   480    0.75124E-02     1.59629
   61    8   488    0.54421E-02     1.63983
   62    8   496    0.37862E-02     1.67012
   63    8   504    0.31866E-02     1.69561
   64    8   512    0.25206E-02     1.71578
   65    8   520    0.30552E-02     1.74022
   66    8   528    0.32571E-02     1.76628
   67    8   536    0.40150E-02     1.79840
   68    8   544    0.60918E-02     1.84713
   69    8   552    0.90330E-02     1.91939
   70    8   560    0.70201E-02     1.97556
   71    8   568    0.45137E-02     2.01166
   72    8   576    0.34501E-02     2.03927
   73    8   584    0.30846E-02     2.06394
   74    8   592    0.12023E-02     2.07356
   75    8   600    0.30552E-02     2.09800
   76    8   608    0.32571E-02     2.12406
   77    8   616    0.40150E-02     2.15618
   78    8   624    0.60918E-02     2.20491
   79    8   632    0.96851E-02     2.28239
   80    8   640    0.11162E-01     2.37169
   81    8   648    0.11598E-01     2.46447
   82    8   656    0.12053E-01     2.56090
   83    8   664    0.15374E-01     2.68389
   84    8   672    0.19797E-01     2.84226
   85    8   680    0.25789E-01     3.04857
   86    8   688    0.34076E-01     3.32118
   87    8   696    0.43982E-01     3.67303
   88    8   704    0.46803E-01     4.04746
   89    8   712    0.49341E-01     4.44219
   90    8   720    0.51637E-01     4.85529
   91    8   728    0.53721E-01     5.28506
   92    8   736    0.55616E-01     5.72998
   93    8   744    0.57344E-01     6.18874
   94    8   752    0.58923E-01     6.66012
   95    8   760    0.60368E-01     7.14307
   96    8   768    0.61694E-01     7.63662
   97    8   776    0.62912E-01     8.13991
   98    8   784    0.64033E-01     8.65218
   99    8   792    0.65068E-01     9.17272
  100    8   800    0.66025E-01     9.70092
  101    8   808    0.66910E-01    10.23621
  102    8   816    0.67732E-01    10.77806
  103    8   824    0.68496E-01    11.32604
  104    8   832    0.69208E-01    11.87970
  105    8   840    0.69872E-01    12.43867
  106    8   848    0.70492E-01    13.00261
  107    8   856    0.27929E-01    13.22604
Time Now =         2.9214  Delta time =         0.0976 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   60
Maximum scattering m (mmaxs) =   60
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   16
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     16
Number of regions of the same l expansion (NAngReg) =   31
Angular regions
    1 L =    2  from (    1)         0.00209  to (    7)         0.01463
    2 L =    4  from (    8)         0.01672  to (   15)         0.03739
    3 L =    6  from (   16)         0.04034  to (   23)         0.07356
    4 L =    8  from (   24)         0.07830  to (   31)         0.12268
    5 L =   16  from (   32)         0.12901  to (   63)         0.34397
    6 L =   24  from (   64)         0.35000  to (   79)         0.42288
    7 L =   32  from (   80)         0.42732  to (   87)         0.45344
    8 L =   40  from (   88)         0.45717  to (   95)         0.47889
    9 L =   48  from (   96)         0.48199  to (  103)         0.49992
   10 L =   56  from (  104)         0.50248  to (  111)         0.51985
   11 L =   60  from (  112)         0.52233  to (  240)         0.68288
   12 L =   56  from (  241)         0.68622  to (  248)         0.70959
   13 L =   48  from (  249)         0.71369  to (  256)         0.74233
   14 L =   40  from (  257)         0.74769  to (  264)         0.78527
   15 L =   32  from (  265)         0.79240  to (  279)         0.89515
   16 L =   40  from (  280)         0.90270  to (  287)         0.94683
   17 L =   48  from (  288)         0.95313  to (  295)         0.98971
   18 L =   56  from (  296)         0.99493  to (  303)         1.02950
   19 L =   60  from (  304)         1.03443  to (  448)         1.36832
   20 L =   56  from (  449)         1.37502  to (  456)         1.42186
   21 L =   48  from (  457)         1.42892  to (  464)         1.47836
   22 L =   40  from (  465)         1.48559  to (  471)         1.52896
   23 L =   48  from (  472)         1.53619  to (  479)         1.58878
   24 L =   60  from (  480)         1.59629  to (  544)         1.84713
   25 L =   56  from (  545)         1.85616  to (  551)         1.91036
   26 L =   60  from (  552)         1.91939  to (  632)         2.28239
   27 L =   48  from (  633)         2.29356  to (  640)         2.37169
   28 L =   40  from (  641)         2.38328  to (  648)         2.46447
   29 L =   32  from (  649)         2.47653  to (  664)         2.68389
   30 L =   24  from (  665)         2.70369  to (  688)         3.32118
   31 L =   16  from (  689)         3.36516  to (  856)        13.22604
There are     3 angular regions for computing spherical harmonics
    1 lval =   16
    2 lval =   28
    3 lval =   60
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     104
Proc id =    1  Last grid point =     120
Proc id =    2  Last grid point =     136
Proc id =    3  Last grid point =     160
Proc id =    4  Last grid point =     176
Proc id =    5  Last grid point =     192
Proc id =    6  Last grid point =     208
Proc id =    7  Last grid point =     224
Proc id =    8  Last grid point =     248
Proc id =    9  Last grid point =     272
Proc id =   10  Last grid point =     304
Proc id =   11  Last grid point =     320
Proc id =   12  Last grid point =     336
Proc id =   13  Last grid point =     352
Proc id =   14  Last grid point =     376
Proc id =   15  Last grid point =     392
Proc id =   16  Last grid point =     408
Proc id =   17  Last grid point =     424
Proc id =   18  Last grid point =     440
Proc id =   19  Last grid point =     464
Proc id =   20  Last grid point =     488
Proc id =   21  Last grid point =     504
Proc id =   22  Last grid point =     520
Proc id =   23  Last grid point =     544
Proc id =   24  Last grid point =     560
Proc id =   25  Last grid point =     576
Proc id =   26  Last grid point =     592
Proc id =   27  Last grid point =     608
Proc id =   28  Last grid point =     632
Proc id =   29  Last grid point =     656
Proc id =   30  Last grid point =     736
Proc id =   31  Last grid point =     856
Time Now =         3.3199  Delta time =         0.3985 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.554297  A1    1 at max irg =  184  r =   0.59424
     2  Orig    2  Eng =  -11.267820  B2    1 at max irg =  384  r =   1.18333
     3  Orig    3  Eng =  -11.267798  A1    1 at max irg =  384  r =   1.18333
     4  Orig    4  Eng =   -1.376993  A1    1 at max irg =  200  r =   0.60151
     5  Orig    5  Eng =   -0.969723  B2    1 at max irg =  472  r =   1.53619
     6  Orig    6  Eng =   -0.874240  A1    1 at max irg =  480  r =   1.59629
     7  Orig    7  Eng =   -0.661529  B1    1 at max irg =  432  r =   1.26723
     8  Orig    8  Eng =   -0.652697  A1    1 at max irg =  496  r =   1.67012
     9  Orig    9  Eng =   -0.641161  B2    1 at max irg =  256  r =   0.74233
    10  Orig   10  Eng =   -0.549672  A2    1 at max irg =  480  r =   1.59629
    11  Orig   11  Eng =   -0.527442  B2    1 at max irg =  560  r =   1.97556
    12  Orig   12  Eng =   -0.481954  A1    1 at max irg =  296  r =   0.99493
    13  Orig   13  Eng =   -0.424152  B1    1 at max irg =  248  r =   0.70959

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 B2    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A1    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A1    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 B2    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A1    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 B1    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 A1    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 B2    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A2    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 B2    1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 A1    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 B1    1
     1  1.0000000000
Number of orbital groups and degeneracis are        13
  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        13
  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =         4.2637  Delta time =         0.9438 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   13
Orbital     1 of  A1    1 symmetry normalization integral =  0.99956731
Orbital     2 of  B2    1 symmetry normalization integral =  0.99907427
Orbital     3 of  A1    1 symmetry normalization integral =  0.99907916
Orbital     4 of  A1    1 symmetry normalization integral =  0.99997666
Orbital     5 of  B2    1 symmetry normalization integral =  0.99996875
Orbital     6 of  A1    1 symmetry normalization integral =  0.99997555
Orbital     7 of  B1    1 symmetry normalization integral =  0.99999995
Orbital     8 of  A1    1 symmetry normalization integral =  0.99999921
Orbital     9 of  B2    1 symmetry normalization integral =  0.99999949
Orbital    10 of  A2    1 symmetry normalization integral =  0.99999980
Orbital    11 of  B2    1 symmetry normalization integral =  0.99999956
Orbital    12 of  A1    1 symmetry normalization integral =  0.99999827
Orbital    13 of  B1    1 symmetry normalization integral =  0.99999980
Time Now =         5.6126  Delta time =         1.3489 End ExpOrb

+ Command FileName
+ 'MatrixElements' 'DimethyletherB2.idy' 'REWIND'
Opening file DimethyletherB2.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   13
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   4  name - B2    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   4  name - B2    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   4  name - B2    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   2  name - A2    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - A1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A2   
Symmetry of the total state is B2   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  A2     iele =    1
Use only configuration of type B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)

 representation B2     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Closed shell target
Time Now =         5.6134  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    3
Symmetry of total states =    4

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   25|   27>

Reduced formula list
    1   13    1 -0.1414213562E+01
Time Now =         5.6137  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or A2   
Symmetry of total final state (iTotalSym) =     4 or B2   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is B2   
Number of different dipole operators in this representation is     1
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 13  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A2   
Time Now =         9.5152  Delta time =         3.9015 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     25.00000000
Time Now =         9.6996  Delta time =         0.1844 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.25000000E+02 facnorm =  0.10000000E+01
Time Now =        10.0055  Delta time =         0.3058 Electronic part
Time Now =        10.0479  Delta time =         0.0425 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10030000E+02  eV
 Do E =  0.46000000E+00 eV (  0.16904690E-01 AU)
Time Now =        10.1161  Delta time =         0.0682 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    71
Number of partial waves (np) =   450
Number of asymptotic solutions on the right (NAsymR) =    49
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =   64
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  289
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =  216
Time Now =        10.1865  Delta time =         0.0704 Energy independent setup

Compute solution for E =    0.4600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.63837824E-15 Asymp Coef   =  -0.53155423E-09 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.14337335E-02 Asymp Moment =  -0.11314572E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24782126E-03 Asymp Moment =  -0.43110865E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.23060628E-03 Asymp Moment =  -0.40116155E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.67857066E-18
 i =  2  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.84695375E-18
 i =  3  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.11779188E-17
 i =  4  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.16600589E-17
For potential     3
Number of asymptotic regions =      46
Final point in integration =   0.65695381E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       162.0610  Delta time =       151.8745 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.10047036E+01, 0.52129175E+00) (-0.16503342E+01, 0.60016439E+00)
  (-0.10650829E+00,-0.80866774E-01) (-0.25368525E+00,-0.36811014E-01)
  ( 0.11740435E-01,-0.69765436E-02) ( 0.21734765E-01,-0.10896197E-01)
  (-0.46403293E-03, 0.66299885E-03) (-0.13287303E-03, 0.62492516E-03)
  ( 0.68744727E-03, 0.42496023E-03) (-0.33309029E-04,-0.13279302E-04)
  (-0.33782221E-04, 0.88676320E-05) ( 0.19365245E-05, 0.40108831E-05)
  ( 0.22994521E-06,-0.13572425E-05) (-0.89034089E-06,-0.12775657E-05)
  (-0.29178093E-05, 0.10518829E-05) (-0.27276730E-05,-0.74799328E-06)
  ( 0.91671788E-08, 0.24554004E-07) ( 0.41048524E-07,-0.17274555E-07)
  ( 0.73645144E-07,-0.83655727E-07) ( 0.41151491E-07,-0.27418749E-08)
  ( 0.26917424E-09,-0.60806535E-09) ( 0.17339956E-08,-0.18876366E-09)
  ( 0.26389099E-08,-0.64131025E-09) ( 0.21009691E-08,-0.32862085E-08)
  ( 0.57629487E-08,-0.80569886E-09) (-0.23277801E-10,-0.13181508E-10)
  (-0.76983877E-10, 0.29665953E-10) (-0.10430819E-09, 0.11072485E-09)
  (-0.10134864E-09, 0.13402505E-09) (-0.20970957E-09, 0.10784807E-09)
  ( 0.18525424E-12, 0.62191548E-12) ( 0.15889936E-12,-0.25032962E-12)
  ( 0.75772921E-13,-0.12681556E-11) ( 0.18840595E-11,-0.34224220E-12)
  ( 0.61716396E-11,-0.41411541E-12) (-0.26202854E-11, 0.22988862E-11)
  ( 0.24497778E-13,-0.16465428E-13) ( 0.63946746E-13,-0.27791235E-13)
  ( 0.73559289E-13,-0.41357267E-13) ( 0.14266890E-13,-0.49130295E-13)
  (-0.65745493E-13,-0.13426013E-13) ( 0.56745527E-13,-0.14230661E-12)
  (-0.41666381E-15, 0.27422226E-15) (-0.96509110E-15, 0.11208998E-14)
  (-0.10203707E-14, 0.19982347E-14) (-0.11864771E-14, 0.15093779E-14)
  (-0.28943102E-14, 0.48013052E-15) (-0.44040751E-14, 0.18267487E-14)
  (-0.21383276E-14,-0.13487042E-14)
     ROW  2
  ( 0.38077828E+00, 0.19651121E+00) (-0.66521235E+00, 0.24217362E+00)
  (-0.33451774E-01,-0.32623702E-01) (-0.87180070E-01,-0.15435506E-01)
  ( 0.50005301E-02,-0.25679589E-02) ( 0.92303927E-02,-0.41412677E-02)
  (-0.28092591E-03, 0.27979729E-03) (-0.22203711E-03, 0.27057915E-03)
  ( 0.42962123E-04, 0.19129753E-03) (-0.11068061E-04,-0.73800782E-05)
  (-0.10540012E-04, 0.64187524E-06) ( 0.43319724E-05,-0.68871290E-06)
  ( 0.49672228E-06,-0.53944247E-06) ( 0.23886544E-06,-0.53936696E-06)
  (-0.66369859E-06, 0.35832192E-06) (-0.16189697E-07,-0.50413822E-06)
  (-0.12012539E-07, 0.19489949E-07) (-0.88779977E-08, 0.57783509E-08)
  ( 0.28679251E-09,-0.25089686E-07) (-0.38392067E-07, 0.91400439E-08)
  (-0.25970417E-09,-0.40220424E-09) ( 0.25373659E-09,-0.28864594E-09)
  ( 0.10924728E-08,-0.44734879E-09) ( 0.21014389E-08,-0.16407714E-08)
  ( 0.12231188E-08, 0.33790886E-09) ( 0.19760086E-10,-0.18080653E-10)
  ( 0.11909900E-10,-0.56431425E-11) (-0.62923272E-11, 0.34034884E-10)
  (-0.18790322E-10, 0.55741400E-10) ( 0.35638640E-11, 0.19601243E-10)
  ( 0.29269588E-13, 0.73768158E-12) (-0.33788742E-13, 0.56321987E-12)
  (-0.24441862E-12, 0.12399010E-13) (-0.26288126E-12, 0.34074682E-12)
  (-0.42618896E-12, 0.78602411E-12) (-0.19681005E-11, 0.29049917E-12)
  (-0.10502321E-13,-0.53423428E-15) (-0.41713745E-14,-0.19446433E-14)
  ( 0.66974686E-14,-0.10761558E-13) ( 0.23800521E-14,-0.26967768E-13)
  (-0.90125712E-14,-0.21225817E-13) ( 0.39279129E-15,-0.42560597E-13)
  (-0.63461470E-16,-0.31176901E-15) (-0.32751669E-15,-0.12369835E-15)
  (-0.58268035E-15, 0.41927309E-15) (-0.80358834E-15, 0.49095356E-15)
  (-0.98990989E-15,-0.47447946E-16) (-0.88228741E-15, 0.16404516E-15)
  ( 0.15118594E-14,-0.52906940E-15)
MaxIter =   7 c.s. =      5.14426939 rmsk=     0.00000000  Abs eps    0.20693630E-05  Rel eps    0.14313935E-07
Time Now =       295.0073  Delta time =       132.9462 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       295.0078  Delta time =         0.0005 End CnvIdy
Found     1 energies :
     0.46000000
List of matrix element types found   Number =    1
    1  Cont Sym A2     Targ Sym B1     Total Sym B2   
Keeping     1 energies :
     0.46000000
Time Now =       295.0078  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.0300 eV
Label -Dimethylether molecular ionization
Cross section by partial wave      F
Cross Sections for Dimethylether molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.29363480E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.30085201E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.30860038E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.10883173E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.10528621E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.10183042E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     2.9363     3.0085     3.0860     0.1088     0.1053     0.1018
Time Now =       295.0117  Delta time =         0.0039 End CrossSection
+ Data Record ScatSym - 'B1'
+ Data Record ScatContSym - 'A1'

+ Command FileName
+ 'MatrixElements' 'DimethyletherB1.idy' 'REWIND'
Opening file DimethyletherB1.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   13
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   4  name - B2    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   4  name - B2    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   4  name - B2    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   2  name - A2    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - A1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A1   
Symmetry of the total state is B1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  A1     iele =    1
Use only configuration of type B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Closed shell target
Time Now =       295.0125  Delta time =         0.0007 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    3
Symmetry of total states =    3

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   25|   27>

Reduced formula list
    1   13    1 -0.1414213562E+01
Time Now =       295.0127  Delta time =         0.0002 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or A1   
Symmetry of total final state (iTotalSym) =     3 or B1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is B1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 13  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A1   
Time Now =       298.9521  Delta time =         3.9394 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     25.00000000
Time Now =       299.1396  Delta time =         0.1874 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.25000000E+02 facnorm =  0.10000000E+01
Time Now =       299.4452  Delta time =         0.3056 Electronic part
Time Now =       299.4889  Delta time =         0.0437 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10030000E+02  eV
 Do E =  0.46000000E+00 eV (  0.16904690E-01 AU)
Time Now =       299.5575  Delta time =         0.0687 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A1    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    71
Number of partial waves (np) =   576
Number of asymptotic solutions on the right (NAsymR) =    64
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =   81
Number of orthogonality constraints (NOrthUse) =    6
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  289
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =  252
Time Now =       299.6264  Delta time =         0.0688 Energy independent setup

Compute solution for E =    0.4600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.63837824E-15 Asymp Coef   =  -0.53155423E-09 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.14337335E-02 Asymp Moment =  -0.11314572E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24782126E-03 Asymp Moment =  -0.43110865E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.23060628E-03 Asymp Moment =  -0.40116155E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.67857066E-18
 i =  2  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.84695375E-18
 i =  3  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.11779188E-17
 i =  4  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.16600589E-17
For potential     3
Number of asymptotic regions =      46
Final point in integration =   0.65695381E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       491.3610  Delta time =       191.7346 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.66543088E+00, 0.13192564E-01) ( 0.77957077E-01,-0.11036044E+01)
  ( 0.44700420E+00,-0.60444733E+00) (-0.79226714E+00, 0.49784982E-01)
  (-0.73430402E+00,-0.68357469E-02) ( 0.60939565E+00,-0.48154687E-01)
  (-0.30278236E+00, 0.67199102E-01) (-0.56139634E-01,-0.24862557E-01)
  ( 0.36590290E-01, 0.26384382E-01) ( 0.18375563E-01,-0.98792905E-02)
  (-0.18058484E-02, 0.15416504E-03) (-0.43392184E-02, 0.44035778E-02)
  ( 0.11212351E-02,-0.38514173E-03) (-0.16952515E-03, 0.61317968E-03)
  (-0.84267305E-04,-0.22312458E-04) ( 0.36067087E-03,-0.83540538E-04)
  (-0.87932140E-05, 0.16618581E-04) (-0.29727628E-04,-0.57197165E-05)
  ( 0.21058472E-05,-0.98377493E-05) ( 0.15941979E-04, 0.76112478E-06)
  (-0.29340254E-05, 0.70732232E-06) (-0.19051007E-05,-0.74405018E-06)
  ( 0.15478422E-06,-0.17323131E-05) (-0.23494719E-06,-0.30991550E-06)
  (-0.55459133E-06, 0.65684607E-06) ( 0.32928613E-07, 0.34107214E-07)
  ( 0.42183552E-07,-0.14012201E-07) (-0.11306874E-07, 0.36522673E-07)
  (-0.29679722E-07, 0.18715932E-07) (-0.12553355E-07,-0.29419582E-08)
  ( 0.55493536E-08,-0.17374108E-08) ( 0.13406534E-08,-0.11204154E-08)
  ( 0.21386166E-08, 0.12673653E-08) ( 0.29051094E-09, 0.61114763E-09)
  ( 0.10096618E-09, 0.27453837E-09) ( 0.24024859E-09, 0.43856508E-09)
  (-0.19958430E-09,-0.21860322E-10) (-0.18990408E-10, 0.29298013E-10)
  (-0.41864500E-10,-0.31827906E-11) ( 0.24982518E-10,-0.57970259E-10)
  ( 0.44555075E-10,-0.36745282E-10) ( 0.26399464E-10,-0.56998664E-11)
  (-0.25315730E-11, 0.28540279E-11) ( 0.53093162E-11,-0.56341483E-12)
  (-0.10988658E-11,-0.57094788E-12) (-0.13225847E-12,-0.12714022E-11)
  ( 0.15938190E-12,-0.25439703E-12) (-0.44131707E-13,-0.55335665E-12)
  (-0.78891422E-13,-0.87288257E-12) ( 0.76664607E-13,-0.26447418E-13)
  (-0.97412209E-13, 0.30521445E-13) ( 0.89856866E-14,-0.11633483E-13)
  ( 0.14894266E-13, 0.24076946E-13) (-0.21266474E-13, 0.36889642E-13)
  (-0.35452805E-13, 0.36544949E-13) (-0.23110463E-13, 0.28558154E-13)
  (-0.96461260E-15,-0.16369254E-14) (-0.33438951E-14, 0.17402905E-14)
  ( 0.32303379E-16, 0.36400024E-15) (-0.18351470E-15, 0.12326731E-14)
  (-0.80234254E-15, 0.12489276E-14) (-0.40815152E-15, 0.81668664E-15)
  (-0.12683149E-15, 0.53816421E-15) (-0.10071910E-15, 0.69571613E-15)
     ROW  2
  (-0.22670005E+00,-0.39024944E-01) (-0.28137496E-02,-0.40466428E+00)
  ( 0.14957198E+00,-0.15667274E+00) (-0.28266279E+00, 0.50301089E-01)
  (-0.29710127E+00,-0.32418034E-01) ( 0.21279976E+00,-0.35813264E-01)
  (-0.10672905E+00, 0.21401751E-01) (-0.20818298E-01,-0.11956174E-01)
  ( 0.10029308E-01, 0.82920368E-02) ( 0.79892770E-02,-0.33597385E-02)
  (-0.19947716E-03, 0.19193006E-03) (-0.13948136E-02, 0.16212962E-02)
  ( 0.26653300E-03,-0.12681794E-03) (-0.15874406E-03, 0.25690487E-03)
  ( 0.81825286E-07, 0.64888218E-05) ( 0.18934427E-03,-0.24951038E-04)
  (-0.57769463E-05, 0.49375389E-05) (-0.12719133E-04,-0.36551130E-05)
  (-0.16082460E-05,-0.26384718E-05) ( 0.29308847E-05, 0.18371708E-05)
  (-0.16700347E-06, 0.12820371E-06) (-0.36713935E-06,-0.39577958E-06)
  ( 0.26833586E-06,-0.71719857E-06) (-0.30381534E-06,-0.15617946E-06)
  (-0.48775020E-06, 0.19955912E-06) (-0.23381186E-07, 0.19014805E-07)
  ( 0.11803110E-07,-0.12522370E-08) (-0.10163219E-07, 0.17151120E-07)
  (-0.46099574E-08, 0.10698887E-08) ( 0.51734896E-08,-0.87787997E-08)
  ( 0.88717430E-09,-0.11325823E-09) ( 0.16225423E-08,-0.60981784E-09)
  ( 0.71499949E-09, 0.54401499E-09) ( 0.34921446E-09, 0.13018003E-09)
  ( 0.57189066E-09, 0.11756531E-09) ( 0.50198463E-09, 0.25340807E-09)
  (-0.12578849E-10,-0.25523576E-10) (-0.18935817E-10, 0.19856032E-10)
  (-0.48621811E-12,-0.61666110E-11) ( 0.23087455E-10,-0.20495690E-10)
  ( 0.11884734E-10,-0.25278444E-11) (-0.44048878E-13, 0.81236685E-11)
  (-0.13116086E-11, 0.47571867E-12) (-0.27083589E-12, 0.54391439E-12)
  (-0.86218949E-12,-0.14971252E-12) (-0.51231501E-12,-0.14358635E-12)
  (-0.67748244E-12, 0.33600166E-12) (-0.61134885E-12,-0.11600888E-12)
  (-0.34473767E-12,-0.41214381E-12) ( 0.19753974E-13,-0.56623463E-15)
  (-0.11324402E-13,-0.80151114E-14) ( 0.47535553E-14,-0.10455424E-13)
  (-0.10851929E-13, 0.93843444E-14) (-0.19851673E-13, 0.71639915E-14)
  (-0.17224395E-13, 0.55828187E-14) (-0.96056956E-14, 0.59462814E-14)
  ( 0.96153270E-15,-0.50665452E-15) (-0.62282320E-15, 0.23173268E-15)
  ( 0.16552031E-15, 0.32474806E-16) (-0.64132559E-16, 0.37782643E-15)
  ( 0.14066396E-15, 0.15665420E-17) ( 0.38949650E-15,-0.10639088E-15)
  ( 0.31784931E-15, 0.38976467E-16) ( 0.14513096E-15, 0.21574992E-15)
MaxIter =   9 c.s. =      4.37231961 rmsk=     0.00000000  Abs eps    0.12588926E-05  Rel eps    0.16291628E-07
Time Now =       697.1092  Delta time =       205.7483 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       697.1190  Delta time =         0.0098 End CnvIdy
Found     1 energies :
     0.46000000
List of matrix element types found   Number =    1
    1  Cont Sym A1     Targ Sym B1     Total Sym B1   
Keeping     1 energies :
     0.46000000
Time Now =       697.1190  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.0300 eV
Label -Dimethylether molecular ionization
Cross section by partial wave      F
Cross Sections for Dimethylether molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.25591113E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.23462089E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.21963525E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.39140802E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.36562113E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.34089536E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     2.5591     2.3462     2.1964    -0.3914    -0.3656    -0.3409
Time Now =       697.1229  Delta time =         0.0039 End CrossSection
+ Data Record ScatSym - 'A1'
+ Data Record ScatContSym - 'B1'

+ Command FileName
+ 'MatrixElements' 'DimethyletherA1.idy' 'REWIND'
Opening file DimethyletherA1.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   13
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   4  name - B2    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   4  name - B2    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   4  name - B2    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   2  name - A2    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - A1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is B1   
Symmetry of the total state is A1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B2       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B2       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B2       occ = 2
   10  A2       occ = 2
   11  B2       occ = 2
   12  A1       occ = 2
   13  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  B1     iele =    1
Use only configuration of type A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)

 representation A1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Closed shell target
Time Now =       697.1236  Delta time =         0.0007 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   28
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   26   27
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    3
Symmetry of target =    3
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   25|   27>

Reduced formula list
    1   13    1 -0.1414213562E+01
Time Now =       697.1239  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     3 or B1   
Symmetry of total final state (iTotalSym) =     1 or A1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is A1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 13  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =B1   
Time Now =       701.1144  Delta time =         3.9905 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     25.00000000
Time Now =       701.2907  Delta time =         0.1763 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.25000000E+02 facnorm =  0.10000000E+01
Time Now =       701.5957  Delta time =         0.3051 Electronic part
Time Now =       701.6397  Delta time =         0.0439 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10030000E+02  eV
 Do E =  0.46000000E+00 eV (  0.16904690E-01 AU)
Time Now =       701.7084  Delta time =         0.0687 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    71
Number of partial waves (np) =   497
Number of asymptotic solutions on the right (NAsymR) =    56
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =   72
Number of orthogonality constraints (NOrthUse) =    2
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  289
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =  233
Time Now =       701.7767  Delta time =         0.0683 Energy independent setup

Compute solution for E =    0.4600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.63837824E-15 Asymp Coef   =  -0.53155423E-09 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.14337335E-02 Asymp Moment =  -0.11314572E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24782126E-03 Asymp Moment =  -0.43110865E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.23060628E-03 Asymp Moment =  -0.40116155E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.67857066E-18
 i =  2  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.84695375E-18
 i =  3  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.11779188E-17
 i =  4  exps = -0.99974348E+02 -0.20000000E+01  stpote =  0.16600589E-17
For potential     3
Number of asymptotic regions =      46
Final point in integration =   0.65695381E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       869.2320  Delta time =       167.4553 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.15399507E+00,-0.95347144E+00) ( 0.14936879E+01,-0.45367757E-01)
  ( 0.25549724E+00, 0.65557343E+00) (-0.93966046E+00, 0.21121199E+00)
  (-0.27294085E+00, 0.49955646E-01) (-0.14461767E+00,-0.11814646E-01)
  ( 0.20902336E-02,-0.10027352E-01) ( 0.16245521E-01,-0.11667843E-01)
  ( 0.47619869E-02,-0.65139250E-02) ( 0.74159798E-03,-0.11184646E-03)
  ( 0.10613682E-03, 0.28589143E-03) (-0.29231387E-03, 0.39743700E-04)
  (-0.10931652E-04, 0.43795288E-04) (-0.44098015E-05, 0.14154310E-04)
  (-0.45480259E-04, 0.19092667E-04) (-0.26694798E-04, 0.32553137E-05)
  (-0.11587249E-05, 0.42909416E-06) (-0.17392123E-05, 0.65797700E-06)
  (-0.13213189E-06,-0.14716070E-05) ( 0.21993652E-06,-0.11363359E-05)
  (-0.28131851E-08,-0.80829583E-07) ( 0.32509460E-08, 0.24197109E-07)
  ( 0.48375838E-07,-0.40389102E-07) ( 0.25646257E-07,-0.10274105E-07)
  (-0.18017397E-08, 0.35462660E-08) ( 0.18618058E-08,-0.25969964E-08)
  ( 0.70860130E-09,-0.31718662E-08) ( 0.19023077E-08,-0.67621702E-09)
  ( 0.77978534E-09, 0.25891033E-09) ( 0.84054072E-10, 0.32693670E-10)
  ( 0.32419851E-10, 0.85184123E-10) (-0.98014544E-10, 0.79792872E-11)
  (-0.39503547E-10, 0.39954192E-10) (-0.79493032E-10, 0.51068632E-10)
  (-0.45017343E-10,-0.12522336E-10) (-0.84927021E-11,-0.22085966E-10)
  ( 0.49413696E-13, 0.44413309E-11) ( 0.44807461E-11, 0.16371283E-11)
  ( 0.54057696E-12, 0.14821668E-11) ( 0.14087984E-12,-0.15897095E-12)
  ( 0.21782077E-12, 0.19611406E-12) ( 0.50695643E-13, 0.37207930E-12)
  (-0.47309328E-13,-0.64311044E-13) ( 0.41858632E-13,-0.51731127E-13)
  (-0.56425777E-13, 0.13560723E-13) ( 0.18437673E-13,-0.38924968E-13)
  ( 0.54473792E-13,-0.24633632E-13) ( 0.42442566E-13,-0.51111595E-14)
  ( 0.12229638E-13,-0.19699024E-14) (-0.22485540E-14,-0.31352116E-14)
  (-0.27259761E-14, 0.19074257E-15) (-0.10383618E-14,-0.76067448E-15)
  (-0.41280232E-15, 0.42538818E-15) (-0.92497305E-15, 0.99261302E-15)
  (-0.59029965E-15,-0.18385884E-16) (-0.83382525E-16, 0.24316299E-15)
     ROW  2
  (-0.48799636E-01,-0.32741403E+00) ( 0.49087507E+00,-0.19513189E-01)
  ( 0.10334609E+00, 0.21687844E+00) (-0.36325997E+00, 0.65815157E-01)
  (-0.97723139E-01, 0.17095292E-01) (-0.50822912E-01,-0.56331191E-02)
  ( 0.64331609E-03,-0.33042057E-02) ( 0.67250809E-02,-0.41255423E-02)
  ( 0.21137216E-02,-0.23154967E-02) ( 0.19933699E-03,-0.39803228E-04)
  (-0.84985619E-04, 0.12692985E-03) (-0.16602500E-03, 0.25685002E-04)
  (-0.54943295E-05, 0.14721663E-04) (-0.39463668E-06, 0.44620404E-05)
  (-0.16650905E-04, 0.47395344E-05) (-0.92544080E-05,-0.40942411E-09)
  ( 0.28707587E-07, 0.71681884E-07) (-0.25317352E-06, 0.16498662E-06)
  ( 0.55598451E-06,-0.62998098E-06) ( 0.35644712E-06,-0.44456172E-06)
  ( 0.25957641E-08,-0.28452587E-07) (-0.33772309E-07, 0.14060746E-07)
  ( 0.12482477E-08,-0.89663349E-08) (-0.97324378E-08, 0.82105726E-08)
  (-0.97916829E-08, 0.74549355E-08) ( 0.24890948E-09,-0.61688314E-09)
  ( 0.97332329E-09,-0.13505426E-08) ( 0.30439056E-09,-0.21437717E-09)
  (-0.27134376E-09, 0.15730388E-10) (-0.18170856E-09,-0.59006497E-10)
  ( 0.99445586E-11, 0.30297494E-10) ( 0.20456887E-10,-0.11507782E-10)
  (-0.19649545E-11, 0.15702604E-10) (-0.12944946E-11, 0.53624515E-11)
  ( 0.18485771E-10,-0.22642789E-10) ( 0.12360306E-10,-0.15772113E-10)
  (-0.43454393E-12, 0.13129895E-11) ( 0.16961131E-12, 0.11693998E-11)
  ( 0.10042911E-13, 0.70165292E-12) ( 0.26331459E-12, 0.19698706E-12)
  ( 0.67296573E-13, 0.58029246E-12) (-0.46255236E-13, 0.40263333E-12)
  (-0.17411730E-13,-0.22105864E-13) (-0.96381037E-14,-0.87575305E-14)
  (-0.16311224E-13,-0.23305748E-14) ( 0.32518364E-14,-0.15064987E-13)
  ( 0.12161101E-14, 0.19747802E-14) (-0.38712368E-14, 0.61762502E-14)
  (-0.26933308E-14, 0.13960267E-14) ( 0.16923828E-15,-0.11194367E-14)
  (-0.74095673E-15,-0.22305896E-15) (-0.59425125E-15,-0.34898408E-15)
  (-0.78363728E-15, 0.25315610E-15) (-0.62209944E-15, 0.11068922E-15)
  (-0.18638665E-15,-0.41750088E-15) ( 0.14462974E-16,-0.92059050E-16)
MaxIter =   7 c.s. =      5.24469556 rmsk=     0.00000000  Abs eps    0.19507343E-05  Rel eps    0.77298742E-07
Time Now =      1009.5752  Delta time =       140.3431 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1009.5763  Delta time =         0.0012 End CnvIdy
Found     1 energies :
     0.46000000
List of matrix element types found   Number =    1
    1  Cont Sym B1     Targ Sym B1     Total Sym A1   
Keeping     1 energies :
     0.46000000
Time Now =      1009.5764  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.0300 eV
Label -Dimethylether molecular ionization
Cross section by partial wave      F
Cross Sections for Dimethylether molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.30933368E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.27609693E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.24755993E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.17267132E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.17800905E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.18157679E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     3.0933     2.7610     2.4756    -0.1727    -0.1780    -0.1816
Time Now =      1009.5803  Delta time =         0.0039 End CrossSection

+ Command GetCro
+ 'DimethyletherA1.idy' 'DimethyletherB1.idy' 'DimethyletherB2.idy'
Taking dipole matrix from file DimethyletherA1.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1009.5811  Delta time =         0.0008 End CnvIdy
Taking dipole matrix from file DimethyletherB1.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1009.5814  Delta time =         0.0004 End CnvIdy
Taking dipole matrix from file DimethyletherB2.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1009.5817  Delta time =         0.0003 End CnvIdy
Found     1 energies :
     0.46000000
List of matrix element types found   Number =    3
    1  Cont Sym B1     Targ Sym B1     Total Sym A1   
    2  Cont Sym A1     Targ Sym B1     Total Sym B1   
    3  Cont Sym A2     Targ Sym B1     Total Sym B2   
Keeping     1 energies :
     0.46000000
Time Now =      1009.5818  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.0300 eV
Label -Dimethylether molecular ionization
Cross section by partial wave      F
Cross Sections for Dimethylether molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.85887961E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.81156984E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.77579556E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.36929098E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.33630307E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.30150562E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     8.5888     8.1157     7.7580    -0.3693    -0.3363    -0.3015
Time Now =      1009.5857  Delta time =         0.0039 End CrossSection
Time Now =      1009.5876  Delta time =         0.0020 Finalize
